Compound Detail
CHEMBL383943
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Basic Information
| ChEMBL ID | CHEMBL383943 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CDXRSHKKQZISJY-CDJQDVQCSA-N |
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
372.5
MW (Da)
4.82
ALogP
6
HBA
0
HBD
60.4
PSA (Ų)
0.41
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.52
Ki 2 meas. best 5.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lethal factor CHEMBL4372 | Ki | 5.57 | 5.44 | 2700.0 | 2 |
| Lethal factor CHEMBL4372 | IC50 | 5.52 | 5.51 | 3000.0 | 2 |
| Neutrophil elastase CHEMBL248 | IC50 | 5.17 | 5.17 | 6700.0 | 1 |
| Cathepsin B CHEMBL4072 | IC50 | 4.57 | 4.57 | 26900.0 | 1 |
| Plasma kallikrein CHEMBL2000 | IC50 | 4.17 | 4.17 | 67400.0 | 1 |
| Chymotrypsinogen B CHEMBL4796 | IC50 | 4.04 | 4.04 | 90300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Lethal factor | Ki | = | 2700.0 | nM | 5.57 | Binding affinity to Anthrax lethal factor | 16913712 |
| Lethal factor | IC50 | = | 3000.0 | nM | 5.52 | Inhibition of Anthrax lethal factor activity by microplate assay | 16913712 |
| Lethal factor | IC50 | = | 3200.0 | nM | 5.5 | Inhibition of Anthrax lethal factor activity by HPLC assay | 16913712 |
| Lethal factor | Ki | = | 4900.0 | nM | 5.31 | Binding affinity to Anthrax lethal factor-substrate complex | 16913712 |
| Neutrophil elastase | IC50 | = | 6700.0 | nM | 5.17 | Inhibition of human neutrophil elastase | 16913712 |
| Cathepsin B | IC50 | = | 26900.0 | nM | 4.57 | Inhibition of human cathepsin B | 16913712 |
| Plasma kallikrein | IC50 | = | 67400.0 | nM | 4.17 | Inhibition of human plasma kallikrein | 16913712 |
| Chymotrypsinogen B | IC50 | = | 90300.0 | nM | 4.04 | Inhibition of human chymotrypsin | 16913712 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16913712 | 10.1021/jm0605132 | Lethal factor | 4 |
| 16913712 | 10.1021/jm0605132 | Aminopeptidase N | 1 |
| 16913712 | 10.1021/jm0605132 | Matrix metalloproteinase-9 | 1 |
| 16913712 | 10.1021/jm0605132 | Cathepsin B | 1 |
| 16913712 | 10.1021/jm0605132 | Neutrophil elastase | 1 |
| 16913712 | 10.1021/jm0605132 | Plasma kallikrein | 1 |
| 16913712 | 10.1021/jm0605132 | Chymotrypsinogen B | 1 |
Data from ChEMBL 36 via Core Engine